Mg6CuSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022123 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CuSi

MP-ID

mp-1022123

Elements

Sites

Density

2.5382

g/cm³

Volume

155.35

Å³

Cell a

6.0284

Cell b

6.0284

Cell c

4.8512

α Angle

90.00

β Angle

90.00

γ Angle

118.22

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.69	5.3121	13.5	(1,0,-1,0)
17.14	5.1732	10.9	(1,-1,0,0)
18.29	4.8512	7.6	(0,0,0,1)
24.86	3.5822	9.7	(1,0,-1,1)
25.17	3.5387	5.8	(1,-1,0,1)
28.85	3.0952	2.5	(1,1,-2,0)
29.65	3.0128	3.5	(2,-1,-1,0)
33.75	2.6561	26.4	(2,0,-2,0)
34.37	2.6093	3.1	(1,1,-2,1)
34.68	2.5866	12.5	(2,-2,0,0)
35.06	2.5594	4.5	(2,-1,-1,1)
37.06	2.4256	37.1	(0,0,0,2)
38.65	2.3297	100.0	(2,0,-2,1)
39.48	2.2824	46.4	(2,-2,0,1)
40.90	2.2065	3.2	(1,0,-1,2)
41.10	2.1962	2.3	(1,-1,0,2)
47.63	1.9092	1.2	(1,1,-2,2)
48.16	1.8894	1.8	(2,-1,-1,2)
48.76	1.8676	2.0	(2,1,-3,1)
49.63	1.8370	3.0	(3,-1,-2,1)
50.14	1.8193	1.8	(3,-2,-1,1)
50.99	1.7911	15.5	(2,0,-2,2)
51.66	1.7693	7.6	(2,-2,0,2)
55.22	1.6634	1.2	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

0.09917

eV/atom

Energy/atom

-2.31425

eV/atom

Energy above Hull

0.1794

eV/atom

Uncorrected Energy

-2.3231

eV/atom

Volume/atom

19.42

Å³

c/a Ratio

0.8047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.5276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2555

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.709

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadbves

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022123

Reference Citation

The crystal structure and related material properties of Mg6CuSi were obtained from the Materials Project database (MP-ID: mp-1022123, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mg6CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02843737
_cell_length_b   6.02843737
_cell_length_c   4.85118500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.21526869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuSi
_chemical_formula_sum   'Mg6 Cu1 Si1'
_cell_volume   155.35339124
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.33480700  0.16627600  0.50000000  1.0
  Mg  Mg1  1  0.83372400  0.66519300  0.50000000  1.0
  Mg  Mg2  1  0.15805400  0.33368000  0.00000000  1.0
  Mg  Mg3  1  0.66632000  0.84194600  0.00000000  1.0
  Mg  Mg4  1  0.67181000  0.32819000  0.00000000  1.0
  Mg  Mg5  1  0.16940000  0.83060000  0.00000000  1.0
  Cu  Cu6  1  0.83336400  0.16663600  0.50000000  1.0
  Si  Si7  1  0.33252400  0.66747600  0.50000000  1.0

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